openbabel-ruby 3.1.1.2-x86_64-linux

data/lib/openbabel/3.3.0/data/3.1.1/UFF.prm

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+#
+# Open Babel file: UFF.prm
+#
+# Force field parameters for UFF, the Universal Force Field
+# Used by OBForceField and OBUFFForceField
+#
+# J. Am. Chem. Soc. (1992) 114(25) p. 10024-10035.
+# The parameters in this file are taken from the UFF implementation in RDKit
+# http://rdkit.org/
+#
+# Atom typing rules are based on UFF published atom descriptions
+# atom [SMARTS] [atomtype] [description]
+# These must be sorted according to the element and complexity
+#  of the type rule (i.e., generic rules first, more specific rules later)
+#
+# Parameters follow later
+# param Atom	r1	theta0	x1	D1	zeta	Z1	Vi	Uj	Xi	Hard	Radius
+
+#atom [#0]     Du          Dummy atom (e.g., ligand attachment point)
+atom [#1]     H_          Generic hydrogen
+atom [#1D2]   H_b         Bridging hydrogen
+atom [#2]     He4+4       Helium
+atom [#3]     Li          Lithium
+atom [#4]     Be3+2       Generic Be
+atom [#5]     B_2         Trigonal planar boron
+atom [#5D4]   B_3         Tetrahedral boron
+atom [#6]     C_3         Generic sp3 C
+atom [C^2]    C_2         sp2 non-aromatic C
+atom [C^1]    C_1         sp hybridized C
+atom [c]      C_R         aromatic C
+atom [#6H1D3r5] C_R       aromatic C (cyclopentadienyl ring)
+atom [#7]     N_3         Generic sp3 N
+atom [N^2]    N_2         sp2 non-aromatic N
+atom [N^1]    N_1         sp hybridized N
+atom [n]      N_R         aromatic N
+atom [#8]     O_3         generic, sp3 hybridized O
+atom [#8][#14] O_3_z      sp3 hybridized O for zeolites
+atom [O^2]    O_2         sp2 hybridized O
+atom [O^1]    O_1         sp hybridized O
+atom [o]      O_R         aromatic O
+atom [#9]     F_          generic F
+atom [#10]    Ne4+4
+atom [#11]    Na
+atom [#12]    Mg3+2
+atom [#13]    Al3
+atom [#14]    Si3
+#atom [#15]   P_3+q       Organometallic phosphine ligands
+atom [#15]    P_3+3       generic phosphorus
+atom [#15D5]  P_3+5       formal charge +5
+atom [#16]    S_3+2       generic S
+atom [#16+4]  S_3+4       S+4  ( SO2 )
+atom [#16+6]  S_3+6       S+6  ( SO3 / H2SO4 )
+atom [S^2]    S_2         non-aromatic sp2 S
+atom [s]      S_R         aromatic S
+atom [#17]    Cl
+atom [#18]    Ar4+4
+atom [#19]    K_
+atom [#20]    Ca6+2
+atom [#21]    Sc3+3
+atom [#22]    Ti6+4       generic Ti (6-valent)
+atom [#22D3]  Ti3+4
+atom [#23]    V_3+5
+atom [#24]    Cr6+3
+atom [#25]    Mn6+2
+atom [#26]    Fe6+2       generic Fe (6-valent)
+atom [#26D3]  Fe3+2
+atom [#27]    Co6+3
+atom [#28]    Ni4+2
+atom [#29]    Cu3+1
+atom [#30]    Zn3+2
+atom [#31]    Ga3+3
+atom [#32]    Ge3
+atom [#33]    As3+3
+atom [#34]    Se3+2
+atom [#35]    Br
+atom [#36]    Kr4+4
+atom [#37]    Rb
+atom [#38]    Sr6+2
+atom [#39]    Y_3+3
+atom [#40]    Zr3+4
+atom [#41]    Nb3+5
+atom [#42]    Mo6+6       generic Mo (6-valent)
+atom [#42D3]  Mo3+6       trivalent Mo
+atom [#43]    Tc6+5
+atom [#44]    Ru6+2
+atom [#45]    Rh6+3
+atom [#46]    Pd4+2
+atom [#47]    Ag1+1
+atom [#48]    Cd3+2
+atom [#49]    In3+3
+atom [#50]    Sn3
+atom [#51]    Sb3+3
+atom [#52]    Te3+2
+atom [#53]    I_
+atom [#54]    Xe4+4
+atom [#55]     Cs
+atom [#56]     Ba6+2
+atom [#57]     La3+3
+atom [#58]     Ce6+3
+atom [#59]     Pr6+3
+atom [#60]     Nd6+3
+atom [#61]     Pm6+3
+atom [#62]     Sm6+3
+atom [#63]     Eu6+3
+atom [#64]     Gd6+3
+atom [#65]     Tb6+3
+atom [#66]     Dy6+3
+atom [#67]     Ho6+3
+atom [#68]     Er6+3
+atom [#69]     Tm6+3
+atom [#70]     Yb6+3
+atom [#71]     Lu6+3
+atom [#72]     Hf3+4
+atom [#73]     Ta3+5
+atom [#74]     W_6+6       generic W (6-valent)
+atom [#74D3+4] W_3+4
+atom [#74D3+6] W_3+6
+atom [#75]     Re6+5       generic Re (6-valent)
+atom [#75D3]   Re3+7       trivalent Re
+atom [#76]     Os6+6
+atom [#77]     Ir6+3
+atom [#78]     Pt4+2
+atom [#79]     Au4+3
+atom [#80]     Hg1+2
+atom [#81]     Tl3+3
+atom [#82]     Pb3
+atom [#83]     Bi3+3
+atom [#84]     Po3+2
+atom [#85]     At
+atom [#86]     Rn4+4
+atom [#87]     Fr
+atom [#88]     Ra6+2
+atom [#89]     Ac6+3
+atom [#90]     Th6+4
+atom [#91]     Pa6+4
+atom [#92]     U_6+4
+atom [#93]     Np6+4
+atom [#94]     Pu6+4
+atom [#95]     Am6+4
+atom [#96]     Cm6+3
+atom [#97]     Bk6+3
+atom [#98]     Cf6+3
+atom [#99]     Es6+3
+atom [#100]    Fm6+3
+atom [#101]    Md6+3
+atom [#102]    No6+3
+atom [#103]    Lw6+3
+
+# Atom          r1	theta0	x1	D1	zeta	Z1	Vi	Uj	Xi	Hard	Radius
+param Du  0.01   180 0.4 5000 12	10.0	0 0 9.66	14.92	0.7
+param H_	0.354	180	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
+param D		0.354	180	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
+param H_b	0.46	83.5	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
+param He4+4	0.849	90	2.362	0.056	15.24	0.098	0	0	9.66	14.92	1.3
+param Li	1.336	180	2.451	0.025	12	1.026	0	2	3.006	2.386	1.557
+param Be3+2	1.074	109.47	2.745	0.085	12	1.565	0	2	4.877	4.443	1.24
+param B_3	0.838	109.47	4.083	0.18	12.052	1.755	0	2	5.11	4.75	0.822
+param B_2	0.828	120	4.083	0.18	12.052	1.755	0	2	5.11	4.75	0.822
+param C_3	0.757	109.47	3.851	0.105	12.73	1.912	2.119	2	5.343	5.063	0.759
+param C_R	0.729	120	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
+param C_2	0.732	120	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
+param C_1	0.706	180	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
+param N_3	0.7	106.7	3.66	0.069	13.407	2.544	0.45	2	6.899	5.88	0.715
+param N_R	0.699	120	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
+param N_2	0.685	111.2	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
+param N_1	0.656	180	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
+param O_3	0.658	104.51	3.5	0.06	14.085	2.3	0.018	2	8.741	6.682	0.669
+param O_3_z	0.528	146	3.5	0.06	14.085	2.3	0.018	2	8.741	6.682	0.669
+param O_R	0.68	110	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
+param O_2	0.634	120	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
+param O_1	0.639	180	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
+param F_	0.668	180	3.364	0.05	14.762	1.735	0	2	10.874	7.474	0.706
+param Ne4+4	0.92	90	3.243	0.042	15.44	0.194	0	2	11.04	10.55	1.768
+param Na	1.539	180	2.983	0.03	12	1.081	0	1.25	2.843	2.296	2.085
+param Mg3+2	1.421	109.47	3.021	0.111	12	1.787	0	1.25	3.951	3.693	1.5
+param Al3	1.244	109.47	4.499	0.505	11.278	1.792	0	1.25	4.06	3.59	1.201
+param Si3	1.117	109.47	4.295	0.402	12.175	2.323	1.225	1.25	4.168	3.487	1.176
+param P_3+3	1.101	93.8	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
+param P_3+5	1.056	109.47	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
+param P_3+q	1.056	109.47	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
+param S_3+2	1.064	92.1	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
+param S_3+4	1.049	103.2	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
+param S_3+6	1.027	109.47	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
+param S_R	1.077	92.2	4.035	0.274	13.969	2.703	0	1.25	6.928	4.486	1.047
+param S_2	0.854	120	4.035	0.274	13.969	2.703	0	1.25	6.928	4.486	1.047
+param Cl	1.044	180	3.947	0.227	14.866	2.348	0	1.25	8.564	4.946	0.994
+param Ar4+4	1.032	90	3.868	0.185	15.763	0.3	0	1.25	9.465	6.355	2.108
+param K_	1.953	180	3.812	0.035	12	1.165	0	0.7	2.421	1.92	2.586
+param Ca6+2	1.761	90	3.399	0.238	12	2.141	0	0.7	3.231	2.88	2
+param Sc3+3	1.513	109.47	3.295	0.019	12	2.592	0	0.7	3.395	3.08	1.75
+param Ti3+4	1.412	109.47	3.175	0.017	12	2.659	0	0.7	3.47	3.38	1.607
+param Ti6+4	1.412	90	3.175	0.017	12	2.659	0	0.7	3.47	3.38	1.607
+param V_3+5	1.402	109.47	3.144	0.016	12	2.679	0	0.7	3.65	3.41	1.47
+param Cr6+3	1.345	90	3.023	0.015	12	2.463	0	0.7	3.415	3.865	1.402
+param Mn6+2	1.382	90	2.961	0.013	12	2.43	0	0.7	3.325	4.105	1.533
+param Fe3+2	1.27	109.47	2.912	0.013	12	2.43	0	0.7	3.76	4.14	1.393
+param Fe6+2	1.335	90	2.912	0.013	12	2.43	0	0.7	3.76	4.14	1.393
+param Co6+3	1.241	90	2.872	0.014	12	2.43	0	0.7	4.105	4.175	1.406
+param Ni4+2	1.164	90	2.834	0.015	12	2.43	0	0.7	4.465	4.205	1.398
+param Cu3+1	1.302	109.47	3.495	0.005	12	1.756	0	0.7	4.2	4.22	1.434
+param Zn3+2	1.193	109.47	2.763	0.124	12	1.308	0	0.7	5.106	4.285	1.4
+param Ga3+3	1.26	109.47	4.383	0.415	11	1.821	0	0.7	3.641	3.16	1.211
+param Ge3	1.197	109.47	4.28	0.379	12	2.789	0.701	0.7	4.051	3.438	1.189
+param As3+3	1.211	92.1	4.23	0.309	13	2.864	1.5	0.7	5.188	3.809	1.204
+param Se3+2	1.19	90.6	4.205	0.291	14	2.764	0.335	0.7	6.428	4.131	1.224
+param Br	1.192	180	4.189	0.251	15	2.519	0	0.7	7.79	4.425	1.141
+param Kr4+4	1.147	90	4.141	0.22	16	0.452	0	0.7	8.505	5.715	2.27
+param Rb	2.26	180	4.114	0.04	12	1.592	0	0.2	2.331	1.846	2.77
+param Sr6+2	2.052	90	3.641	0.235	12	2.449	0	0.2	3.024	2.44	2.415
+param Y_3+3	1.698	109.47	3.345	0.072	12	3.257	0	0.2	3.83	2.81	1.998
+param Zr3+4	1.564	109.47	3.124	0.069	12	3.667	0	0.2	3.4	3.55	1.758
+param Nb3+5	1.473	109.47	3.165	0.059	12	3.618	0	0.2	3.55	3.38	1.603
+param Mo6+6	1.467	90	3.052	0.056	12	3.4	0	0.2	3.465	3.755	1.53
+param Mo3+6	1.484	109.47	3.052	0.056	12	3.4	0	0.2	3.465	3.755	1.53
+param Tc6+5	1.322	90	2.998	0.048	12	3.4	0	0.2	3.29	3.99	1.5
+param Ru6+2	1.478	90	2.963	0.056	12	3.4	0	0.2	3.575	4.015	1.5
+param Rh6+3	1.332	90	2.929	0.053	12	3.5	0	0.2	3.975	4.005	1.509
+param Pd4+2	1.338	90	2.899	0.048	12	3.21	0	0.2	4.32	4	1.544
+param Ag1+1	1.386	180	3.148	0.036	12	1.956	0	0.2	4.436	3.134	1.622
+param Cd3+2	1.403	109.47	2.848	0.228	12	1.65	0	0.2	5.034	3.957	1.6
+param In3+3	1.459	109.47	4.463	0.599	11	2.07	0	0.2	3.506	2.896	1.404
+param Sn3	1.398	109.47	4.392	0.567	12	2.961	0.199	0.2	3.987	3.124	1.354
+param Sb3+3	1.407	91.6	4.42	0.449	13	2.704	1.1	0.2	4.899	3.342	1.404
+param Te3+2	1.386	90.25	4.47	0.398	14	2.882	0.3	0.2	5.816	3.526	1.38
+param I_	1.382	180	4.5	0.339	15	2.65	0	0.2	6.822	3.762	1.333
+param Xe4+4	1.267	90	4.404	0.332	12	0.556	0	0.2	7.595	4.975	2.459
+param Cs	2.57	180	4.517	0.045	12	1.573	0	0.1	2.183	1.711	2.984
+param Ba6+2	2.277	90	3.703	0.364	12	2.727	0	0.1	2.814	2.396	2.442
+param La3+3	1.943	109.47	3.522	0.017	12	3.3	0	0.1	2.8355	2.7415	2.071
+param Ce6+3	1.841	90	3.556	0.013	12	3.3	0	0.1	2.774	2.692	1.925
+param Pr6+3	1.823	90	3.606	0.01	12	3.3	0	0.1	2.858	2.564	2.007
+param Nd6+3	1.816	90	3.575	0.01	12	3.3	0	0.1	2.8685	2.6205	2.007
+param Pm6+3	1.801	90	3.547	0.009	12	3.3	0	0.1	2.881	2.673	2
+param Sm6+3	1.78	90	3.52	0.008	12	3.3	0	0.1	2.9115	2.7195	1.978
+param Eu6+3	1.771	90	3.493	0.008	12	3.3	0	0.1	2.8785	2.7875	2.227
+param Gd6+3	1.735	90	3.368	0.009	12	3.3	0	0.1	3.1665	2.9745	1.968
+param Tb6+3	1.732	90	3.451	0.007	12	3.3	0	0.1	3.018	2.834	1.954
+param Dy6+3	1.71	90	3.428	0.007	12	3.3	0	0.1	3.0555	2.8715	1.934
+param Ho6+3	1.696	90	3.409	0.007	12	3.416	0	0.1	3.127	2.891	1.925
+param Er6+3	1.673	90	3.391	0.007	12	3.3	0	0.1	3.1865	2.9145	1.915
+param Tm6+3	1.66	90	3.374	0.006	12	3.3	0	0.1	3.2514	2.9329	2
+param Yb6+3	1.637	90	3.355	0.228	12	2.618	0	0.1	3.2889	2.965	2.158
+param Lu6+3	1.671	90	3.64	0.041	12	3.271	0	0.1	2.9629	2.4629	1.896
+param Hf3+4	1.611	109.47	3.141	0.072	12	3.921	0	0.1	3.7	3.4	1.759
+param Ta3+5	1.511	109.47	3.17	0.081	12	4.075	0	0.1	5.1	2.85	1.605
+param W_6+6	1.392	90	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
+param W_3+4	1.526	109.47	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
+param W_3+6	1.38	109.47	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
+param Re6+5	1.372	90	2.954	0.066	12	3.7	0	0.1	3.96	3.92	1.6
+param Re3+7	1.314	109.47	2.954	0.066	12	3.7	0	0.1	3.96	3.92	1.6
+param Os6+6	1.372	90	3.12	0.037	12	3.7	0	0.1	5.14	3.63	1.7
+param Ir6+3	1.371	90	2.84	0.073	12	3.731	0	0.1	5	4	1.866
+param Pt4+2	1.364	90	2.754	0.08	12	3.382	0	0.1	4.79	4.43	1.557
+param Au4+3	1.262	90	3.293	0.039	12	2.625	0	0.1	4.894	2.586	1.618
+param Hg1+2	1.34	180	2.705	0.385	12	1.75	0	0.1	6.27	4.16	1.6
+param Tl3+3	1.518	120	4.347	0.68	11	2.068	0	0.1	3.2	2.9	1.53
+param Pb3	1.459	109.47	4.297	0.663	12	2.846	0.1	0.1	3.9	3.53	1.444
+param Bi3+3	1.512	90	4.37	0.518	13	2.47	1	0.1	4.69	3.74	1.514
+param Po3+2	1.5	90	4.709	0.325	14	2.33	0.3	0.1	4.21	4.21	1.48
+param At	1.545	180	4.75	0.284	15	2.24	0	0.1	4.75	4.75	1.47
+param Rn4+4	1.42	90	4.765	0.248	16	0.583	0	0.1	5.37	5.37	2.2
+param Fr	2.88	180	4.9	0.05	12	1.847	0	0	2	2	2.3
+param Ra6+2	2.512	90	3.677	0.404	12	2.92	0	0	2.843	2.434	2.2
+param Ac6+3	1.983	90	3.478	0.033	12	3.9	0	0	2.835	2.835	2.108
+param Th6+4	1.721	90	3.396	0.026	12	4.202	0	0	3.175	2.905	2.018
+param Pa6+4	1.711	90	3.424	0.022	12	3.9	0	0	2.985	2.905	1.8
+param U_6+4	1.684	90	3.395	0.022	12	3.9	0	0	3.341	2.853	1.713
+param Np6+4	1.666	90	3.424	0.019	12	3.9	0	0	3.549	2.717	1.8
+param Pu6+4	1.657	90	3.424	0.016	12	3.9	0	0	3.243	2.819	1.84
+param Am6+4	1.66	90	3.381	0.014	12	3.9	0	0	2.9895	3.0035	1.942
+param Cm6+3	1.801	90	3.326	0.013	12	3.9	0	0	2.8315	3.1895	1.9
+param Bk6+3	1.761	90	3.339	0.013	12	3.9	0	0	3.1935	3.0355	1.9
+param Cf6+3	1.75	90	3.313	0.013	12	3.9	0	0	3.197	3.101	1.9
+param Es6+3	1.724	90	3.299	0.012	12	3.9	0	0	3.333	3.089	1.9
+param Fm6+3	1.712	90	3.286	0.012	12	3.9	0	0	3.4	3.1	1.9
+param Md6+3	1.689	90	3.274	0.011	12	3.9	0	0	3.47	3.11	1.9
+param No6+3	1.679	90	3.248	0.011	12	3.9	0	0	3.475	3.175	1.9
+param Lw6+3	1.698	90	3.236	0.011	12	3.9	0	0	3.5	3.2	1.9